Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

Journal of Nuclear Materials

Volumn 384, Issue 1, 2009, Pages 61-69

  Nerikar, Pankaj ^a   Watanabe, Taku ^a   Tulenko, James S ^b   Phillpot, Simon R ^a   Sinnott, Susan B ^a  

^a University of Florida   (United States)

^b UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDES; DEFECTS; DENSITY FUNCTIONAL THEORY; EXPERIMENTS; OXYGEN; POINT DEFECTS; STOICHIOMETRY; THERMOANALYSIS; THERMODYNAMICS; TRANSURANIUM ELEMENTS; URANIUM; VACANCIES;

AB INITIO; CHARGED COMPLEXES; COMPUTATIONAL APPROACHES; DEFECT FORMATION ENERGIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; EQUILIBRIUM PROPERTIES; EXPERIMENTAL DATUMS; FERROMAGNETIC INSULATING; GENERALIZED GRADIENT APPROXIMATIONS; HIGH ACCURACIES; HIGHER TEMPERATURES; HUBBARD; INTRINSIC POINT DEFECTS; MEASURED VALUES; NEUTRAL DEFECTS; OXYGEN INTERSTITIALS; OXYGEN PARTIAL PRESSURES; PARTIAL PRESSURE OF OXYGENS; PREDICTED VALUES; REDUCING CONDITIONS; SPIN POLARIZED; STRUCTURE CALCULATIONS; SYSTEM TEMPERATURES; THERMODYNAMIC ANALYSIS; URANIUM OXIDES;

URANIUM DIOXIDE;

EID: 57849154055     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2008.10.003     Document Type: Article

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